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Molecule
3-Formylphenylboronic Acid
CAS: 87199-16-4 · C7H7BO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87199-16-4
- Molecular Formula
- C7H7BO3
- Molecular Mass
- 149.94199999999998 g/mol
Identifiers
CAS Registry Number
87199-16-4
SMILES
O=Cc1cccc(B(O)O)c1
InChI Key
HJBGZJMKTOMQRR-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5,10-11H
Names and Synonyms
- 3-Formylphenylboronic Acid Systematic Name
- Boronic acid, B-(3-formylphenyl)- Synonym
- Boronic acid, (3-formylphenyl)- Synonym
- Benzeneboronic acid, m-formyl- Synonym
- B-(3-Formylphenyl)boronic acid Synonym
- m-Formylphenylboronic acid Synonym
- 3-Formylphenylboronic acid Synonym
- (3-Formylbenzene)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=CC1=CC=CC(=C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5,10-11H | CAS Common Chemistry |
| InChI Key | InChIKey=HJBGZJMKTOMQRR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112 °C | CAS Common Chemistry |
| Name | 3-Formylphenylboronic acid | CAS Common Chemistry |
| Molecular Mass | 149.94199999999998 g/mol | RDKit |
| 150.048824484 g/mol | RDKit | |
| 149.942 g/mol | RDKit | |
| 149.94 g/mol | chempirical lib | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | -0.8211000000000002 | RDKit |
| -0.8211 | RDKit | |
| Molar Refractivity | 41.65510000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 149.94 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 149.94 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7BO3.
